methyl 6-[propyl(pyridin-3-ylmethyl)carbamoyl]pyridine-3-carboxylate

• ChemBase编号: 670457
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(N(Cc1cnccc1)CCC)c1ncc(C(=O)OC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cn1)C(=O)OC)Cc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c1-3-9-20(12-13-5-4-8-18-10-13)16(21)15-7-6-14(11-19-15)17(22)23-2/h4-8,10-11H,3,9,12H2,1-2H3
• InChIKey: KEHKYXWFZNCSPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[propyl(pyridin-3-ylmethyl)carbamoyl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[propyl(pyridin-3-ylmethyl)carbamoyl]pyridine-3-carboxylate
• 别名: methyl 6-{[propyl(pyridin-3-ylmethyl)amino]carbonyl}nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.756761
• LogD (pH = 7.4): 1.8280146
• Log P: 1.8290242
• 摩尔折射率: 86.1545 cm^3
• 极化性: 32.764557 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.29
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 7